7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 494129
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(c2nc(cnc2C)C)cc2c(c(c1)O)OCCNC2
• Canonical SMILES: Cc1cnc(c(n1)c1cc(O)c2c(c1)CNCCO2)C
• InChI: InChI=1S/C15H17N3O2/c1-9-7-17-10(2)14(18-9)11-5-12-8-16-3-4-20-15(12)13(19)6-11/h5-7,16,19H,3-4,8H2,1-2H3
• InChIKey: AANDZEGOEHJUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3,6-dimethylpyrazin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.466034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9696205
• LogD (pH = 7.4): -0.2734865
• Log P: 0.5158966
• Molar Refractivity: 75.4145 cm^3
• Polarizability: 30.617262 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -0.8
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 1